3-(1-methylpiperidin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 769938
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CCC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H27N5O/c1-20-8-2-3-13(11-20)4-5-15(22)21-9-6-14(7-10-21)16-17-12-18-19-16/h12-14H,2-11H2,1H3,(H,17,18,19)
• InChIKey: DOEVWOBCZXKPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-methyl-3-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]propyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.953704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3152568
• LogD (pH = 7.4): -1.7672235
• Log P: -0.4679855
• 摩尔折射率: 88.4926 cm^3
• 极化性: 33.327698 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4